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NCID-ZINC01591765

 MMsINC code: MMs02246344
Type: Neutral
Formula: C6H9NO2S
SMILES:   S(CC(OCCC)=O)C#N
InChI:   InChI=1/C6H9NO2S/c1-2-3-9-6(8)4-10-5-7/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.209 g/mol  logS: -1.9529  SlogP: 1.15388  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338795  Sterimol/B1: 2.37493  Sterimol/B2: 2.37526  Sterimol/B3: 2.83581
  Sterimol/B4: 3.32757  Sterimol/L: 14.1565 
 
 Surface and Volume Properties
  Accessible surface: 374.181  Positive charged surface: 226.085  Negative charged surface: 148.096  Volume: 150.125
  Hydrophobic surface: 181.516  Hydrophilic surface: 192.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.